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      Materials EngineeringAb initio calculationsNumerical SimulationThe
High-level composite, ab initio and density functional theory (DFT) procedures have been employed to study O–H bond dissociation energies (BDEs), as well as radical stabilization energies (RSEs) in the oxygen-centred radicals that are... more
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      ChemistryAnalytical ChemistryComputational ChemistryInorganic Chemistry
For Abstract see ChemInform Abstract in Full Text.
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      Ab initio calculationsCopperTheElectronic Structure
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      ChemistryAb initio calculationsMolecularFourier transform
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      EngineeringAnalytical ChemistryInorganic ChemistryTime-dependent density functional theory
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      Ab initio calculationsGibbs Free EnergyHydrogen BondAb Initio Calculation
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      Ab initio calculationsHartree fock methodDefects in SolidsSupercell Approach
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      Materials EngineeringCondensed Matter PhysicsComputational Materials ScienceAb initio calculations
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      Computational ChemistryAb initio calculationsElectronic StructureTHEORETICAL AND COMPUTATIONAL CHEMISTRY
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      Condensed Matter PhysicsQuantum PhysicsSurface ScienceAb initio calculations
The advances in studies of trace metal speciation and bioavailability since Mark Florence’s 1982 review of the topic, published in Talanta, have been comprehensively reviewed. While the relative merits of kinetic and equilibrium... more
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      Analytical ChemistryComputational ChemistryInorganic ChemistryCrystallography
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      Analytical ChemistryRaman SpectroscopyAb initio calculationsFundamental Frequency
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      Ab initio calculationsOrientationRelaxationPhysical sciences
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      Ab initio calculationsSilicaPhysical sciencesCHEMICAL SCIENCES
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      Vibrational SpectroscopyAb initio calculationsNear Infrared SpectroscopyPAHS
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      Condensed Matter PhysicsThermodynamicsChemistryAnalytical Chemistry
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      Ab initio calculationsCHEMICAL SCIENCES
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic... more
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      Ab initio calculationsCrystal structureNumerical SimulationMathematical Sciences
We present a combined experimental and theoretical quantification of the adsorption enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate, hexane, and toluene) on graphene. Adsorption... more
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      Molecular Dynamics SimulationGrapheneAdsorptionAb initio calculations
We present ab initio pseudo-potential plane-wave total-energy calculations for the geometric and electronic structure of the CO-covered Pd(110) surface. Our calculations were performed within the local-density approximation (LDA) of... more
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      Condensed Matter PhysicsQuantum PhysicsSurface ScienceCatalysis
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
The author discusses the benefits for forensic science from greater engagement with basic and other applied areas of chemistry and gives examples of how his organization, the Australian Federal Police, have partnered with academia and... more
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      Analytical ChemistryComputational ChemistryInorganic ChemistryCrystallography
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      Materials EngineeringPhysicsCondensed Matter PhysicsNanotechnology
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      PhysicsAb initio calculationsVASPDensity Functional Theory
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      Earth SciencesComputational ChemistryEthicsClimate Change
The generalized Heusler compounds Mn2CoZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) with the Hg2CuTi structure are of large interest due to their half-metallic ferrimagnetism. The complex magnetic interactions between the constituents are studied... more
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      Materials EngineeringMechanical EngineeringCondensed Matter PhysicsMaterials Science
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      Coupled Cluster TheoryAb initio calculationsRefractive IndexCold Atoms Physics
In the present study, first-principles Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) is exploited to investi-gate different properties of AlB2 by using ultra-soft Pseudopotential technique. The study... more
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      Ab initio calculationsDFT calculationDFT, first principles1st Principle Electronic Band Structure Calculation
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      Earth SciencesComputational ChemistryEthicsClimate Change
We introduce a new class of high-entropy alloys (HEAs), i.e., quinary (five-component) dual-phase (DP) HEAs revealing transformation-induced plasticity (TRIP), designed by using a quantum mechanically based and experimentally validated... more
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      ThermodynamicsPhase TransformationsElectron Backscatter Diffraction (EBSD)Ab initio calculations
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      Earth SciencesComputational ChemistryEthicsClimate Change
The band structures of three graphene derivatives (chlorographene, fluorographene, and graphane) were analyzed at three levels of many-body GW theory (G0W0, GW0, and GW) constructed over GGA (PBE) and screened hybrid HSE06 orbitals. DFT... more
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      Electronic properties of materialsGrapheneAb initio calculationsElectronic Properties of Nanostructures
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      Materials ScienceMolecular PhysicsPlasma PhysicsMonte Carlo Simulation
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      Ab initio calculationsElectronic StructureIntermetallic Compounds
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      Quantum ChemistryAb initio calculationsCHEMICAL SCIENCES
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      Analytical ChemistryComputational ChemistryQuantum ChemistryInorganic Chemistry
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      Earth SciencesComputational ChemistryEthicsClimate Change
Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties... more
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      Condensed Matter PhysicsQuantum PhysicsComplex SystemsCarbon Nanotubes
In this study we present a new strategy for the theory-guided bottom up design of b-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory... more
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      Biomaterials EngineeringElasticity (Solid Mechanics)TitaniumAb initio calculations
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and... more
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      Materials EngineeringPhysicsCondensed Matter PhysicsMaterials Science
The present paper reports a detailed and systematic theoretical study of structural, mechanical, electronic, vibrational and thermodynamical properties of three beryllium chalcogenides BeS, BeSe and BeTe in zinc blende, NiAs and rock... more
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      Phase TransitionsAb initio calculationsRamanPhonons
In this paper, the spectral analysis of 1-phenyl-2-nitropropene is carried out using the FTIR, FT Raman, FT NMR and UV–Vis spectra of the compound with the help of quantum mechanical computations using abinitio and density functional... more
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      FTIR spectroscopyRaman SpectroscopyNMR SpectroscopyAb initio calculations
A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional... more
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      Computational PhysicsQuantum PhysicsComputational ChemistryQuantum Chemistry
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      EngineeringPhysical ChemistryMaterials ChemistryHydrogen Storage
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      EngineeringMaterials EngineeringChemical EngineeringCondensed Matter Physics